Crystallography Open Database

Information card for entry 7110168

Preview

Coordinates	7110168.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H20 N2 O6 S
Calculated formula	C19 H20 N2 O6 S
SMILES	s1cccc1[C@@H]([C@H](C/C(=C\c1ccccc1)C(=O)OCC)N(=O)=O)CN(=O)=O
Title of publication	Enantioselective desymmetrization of prochiral 1,3-dinitropropanes via organocatalytic allylic alkylation
Authors of publication	Soumya Jyoti Singha Roy; Santanu Mukherjee
Journal of publication	Chem.Commun.
Year of publication	2013
Journal volume	50
Pages of publication	121
a	9.9605 ± 0.0013 Å
b	7.5342 ± 0.001 Å
c	12.802 ± 0.0016 Å
α	90°
β	98.095 ± 0.007°
γ	90°
Cell volume	951.1 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0466
Residual factor for significantly intense reflections	0.0428
Weighted residual factors for significantly intense reflections	0.1257
Weighted residual factors for all reflections included in the refinement	0.1299
Goodness-of-fit parameter for all reflections included in the refinement	0.781
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180215 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/01.	7110168.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7110168.cif
91950	2013-12-30	cif/ Adding structures of 7110168, 7110169 via cif-deposit CGI script.	7110168.cif